MMsINC Database Search


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MMsINC code: MMs02285259

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O=C1CC(CC1)C1CCC=2C(CCC(=O)C=2)C1C

InChI:

InChI=1/C16H22O2/c1-10-15(11-2-4-13(17)8-11)6-3-12-9-14(18)5-7-16(10)12/h9-11,15-16H,2-8H2,1H3/t10-,11+,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1542 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -3.54154	SlogP: 3.3072	Reactive groups: 1

Topological Properties
Globularity: 0.241166	Sterimol/B1: 2.39804	Sterimol/B2: 4.07767	Sterimol/B3: 4.42551
Sterimol/B4: 5.8633	Sterimol/L: 13.1699

Surface and Volume Properties
Accessible surface: 448.778	Positive charged surface: 292.5	Negative charged surface: 156.278	Volume: 252
Hydrophobic surface: 332.365	Hydrophilic surface: 116.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.